CID 215535

4'-methylacetophenonehelveticosol

Structural Information

Molecular Formula
C38H52O9
SMILES
CC1C2C(CC(O1)OC3CCC4(C5CCC6(C(CCC6(C5CCC4(C3)O)O)C7=CC(=O)OC7)C)CO)OC(O2)(C)C8=CC=C(C=C8)C
InChI
InChI=1S/C38H52O9/c1-22-5-7-25(8-6-22)35(4)46-30-18-32(44-23(2)33(30)47-35)45-26-9-14-36(21-39)28-10-13-34(3)27(24-17-31(40)43-20-24)12-16-38(34,42)29(28)11-15-37(36,41)19-26/h5-8,17,23,26-30,32-33,39,41-42H,9-16,18-21H2,1-4H3
InChIKey
DKYPYYYHMCCNOL-UHFFFAOYSA-N
Compound name
3-[3-[[2,4-dimethyl-2-(4-methylphenyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.36115 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.36843 242.7
[M+Na]+ 675.35037 245.6
[M-H]- 651.35387 253.8
[M+NH4]+ 670.39497 253.5
[M+K]+ 691.32431 245.1
[M+H-H2O]+ 635.35841 236.8
[M+HCOO]- 697.35935 236.6
[M+CH3COO]- 711.37500 245.9
[M+Na-2H]- 673.33582 235.9
[M]+ 652.36060 240.0
[M]- 652.36170 240.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.